2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C17H21N3O2 — CID 53014801

IUPAC2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCOCC(=O)N1CCCn2nc(-c3cccc(C)c3)cc2C1
InChIInChI=1S/C17H21N3O2/c1-13-5-3-6-14(9-13)16-10-15-11-19(17(21)12-22-2)7-4-8-20(15)18-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
InChIKeyTYXLLINRCUWKPP-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.24
Rot. Bonds3

About 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 53014801) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID53014801
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCOCC(=O)N1CCCn2nc(-c3cccc(C)c3)cc2C1
InChIInChI=1S/C17H21N3O2/c1-13-5-3-6-14(9-13)16-10-15-11-19(17(21)12-22-2)7-4-8-20(15)18-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
InChIKeyTYXLLINRCUWKPP-UHFFFAOYSA-N
XLogP2.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Fluorophenyl)-1-[2-(3-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53165046
1-[2-(4-Fluorophenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53014806
cyclopropyl[2-(3-fluorophenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methanone
CID 53014807
1-[2-(3-fluorophenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-ethanone
CID 53014809
5-(ethoxyacetyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186282
5-(3-methoxypropanoyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186284
1-[2-(4-Fluorophenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]pentan-1-one
CID 53186314
2-methoxy-N-({5-[2-(methylthio)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
CID 70731562
1-[2-(3-Methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]-4-phenylbutan-1-one
CID 53165040
2-methoxy-1-[2-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-ethanone
CID 53014798
2-Methoxy-1-[2-(4-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53014800
2-(4-Methylphenyl)-5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine
CID 53165011

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 53014801) is 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is COCC(=O)N1CCCn2nc(-c3cccc(C)c3)cc2C1.
What is the InChIKey of 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is TYXLLINRCUWKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-5-3-6-14(9-13)16-10-15-11-19(17(21)12-22-2)7-4-8-20(15)18-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3.
What are the key properties of 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 53014801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).